N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C21H24N4O2S — CID 42810688

IUPACN-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOCCNC(=O)c1ccc(CSc2nnc(C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-15-4-10-19(11-5-15)25-16(2)23-24-21(25)28-14-17-6-8-18(9-7-17)20(26)22-12-13-27-3/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyIOYBKMNQCKLONJ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.55
Rot. Bonds8

About N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 42810688) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID42810688
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOCCNC(=O)c1ccc(CSc2nnc(C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-15-4-10-19(11-5-15)25-16(2)23-24-21(25)28-14-17-6-8-18(9-7-17)20(26)22-12-13-27-3/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyIOYBKMNQCKLONJ-UHFFFAOYSA-N
XLogP3.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810691
N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 97036019
N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
CID 42810695
4-(2,5-dimethylpyrrol-1-yl)-N-(2-methoxyethyl)benzamide
CID 30281157
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817
4-methoxy-N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3144957
4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 83288590
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 46134599
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 1199092

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 42810688) is N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COCCNC(=O)c1ccc(CSc2nnc(C)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is IOYBKMNQCKLONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-4-10-19(11-5-15)25-16(2)23-24-21(25)28-14-17-6-8-18(9-7-17)20(26)22-12-13-27-3/h4-11H,12-14H2,1-3H3,(H,22,26).
What are the key properties of N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 396.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42810688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).